EORB -0.634034 JATOM = 1 J = 1 ESX = -5470.64973711200 OCC = 2.00000000000000 2.00000000000000 ESUM = -12320.2566348830 JATOM = 1 J = 2 ESX = -862.615281402000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17790.9063719950 JATOM = 1 J = 3 ESX = -812.400546040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -18653.5216533970 JATOM = 1 J = 4 ESX = -1512.56940980000 OCC = 4.00000000000000 4.00000000000000 ESUM = -19465.9221994370 JATOM = 1 J = 5 ESX = -180.464113878000 OCC = 2.00000000000000 2.00000000000000 ESUM = -20978.4916092370 JATOM = 1 J = 6 ESX = -159.398404452000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21158.9557231150 JATOM = 1 J = 7 ESX = -297.103097164000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21318.3541275670 JATOM = 1 J = 8 ESX = -223.225499992000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21615.4572247310 JATOM = 1 J = 9 ESX = -327.902208570000 OCC = 6.00000000000000 6.00000000000000 ESUM = -21838.6827247230 JATOM = 1 J = 10 ESX = -33.7545655240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22166.5849332930 JATOM = 1 J = 11 ESX = -26.0983663800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22200.3394988170 JATOM = 1 J = 12 ESX = -47.6760790920000 OCC = 4.00000000000000 4.00000000000000 ESUM = -22226.4378651970 JATOM = 1 J = 13 ESX = -22.6770151440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -22274.1139442890 JATOM = 1 J = 14 ESX = -32.8631042520000 OCC = 6.00000000000000 6.00000000000000 ESUM = -22296.7909594330 JATOM = 2 J = 1 ESX = -2052.99053266400 OCC = 2.00000000000000 2.00000000000000 ESUM = -22329.6540636850 JATOM = 2 J = 2 ESX = -236.676029852000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24382.6445963490 JATOM = 2 J = 3 ESX = -203.486097404000 OCC = 2.00000000000000 2.00000000000000 ESUM = -24619.3206262010 JATOM = 2 J = 4 ESX = -399.632603024000 OCC = 4.00000000000000 4.00000000000000 ESUM = -24822.8067236050 JATOM = 2 J = 5 ESX = -23.3601314040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25222.4393266290 JATOM = 3 J = 1 ESX = -3440.43895693200 OCC = 2.00000000000000 2.00000000000000 ESUM = -25245.7994580330 JATOM = 3 J = 2 ESX = -432.967960252000 OCC = 2.00000000000000 2.00000000000000 ESUM = -28686.2384149650 JATOM = 3 J = 3 ESX = -386.394473428000 OCC = 2.00000000000000 2.00000000000000 ESUM = -29119.2063752170 JATOM = 3 J = 4 ESX = -751.290589728000 OCC = 4.00000000000000 4.00000000000000 ESUM = -29505.6008486450 JATOM = 3 J = 5 ESX = -51.9892120440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30256.8914383730 JATOM = 3 J = 6 ESX = -36.3449855520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30308.8806504170 JATOM = 3 J = 7 ESX = -69.7373148320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30345.2256359690 ESUM = -30414.9629508010 109. ITERATION :CINT Core integral, Spin Up atom 1 45.9976063922990 :CINT Core integral, Spin Up atom 2 11.9991045075916 :CINT Core integral, Spin Up atom 3 17.9991932438795 IFFT-PARAMETERS USED: 22 22 68 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000113 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 2 spin 1) 0.0000386 Big check 0.376D-05 0.591D-05 0.772D-05 MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR003: 3.ATOM 94.064 0.000 0.000 94.064 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.064000000 partial forces